2-{[methyl({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl})amino]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 747208
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(c1c2c(ncn1)CCNCC2)C
• Canonical SMILES: CN(c1ncnc2c1CCNCC2)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C16H18N6OS/c1-22(8-13-20-12-4-7-24-14(12)16(23)21-13)15-10-2-5-17-6-3-11(10)18-9-19-15/h4,7,9,17H,2-3,5-6,8H2,1H3,(H,20,21,23)
• InChIKey: QWBHQGLLJHLDJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl})amino]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 2-{[methyl(5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl)amino]methyl}-3H-thieno[3,2-d]pyrimidin-4-one
• 别名: 2-{[methyl(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl}thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.856343
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.106428
• LogD (pH = 7.4): -0.92947155
• Log P: 0.26490676
• 摩尔折射率: 95.9199 cm^3
• 极化性: 34.337807 Å^3
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.04
• LOG S: -2.97
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3